REMARK Name = BDB049009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 -4.873 -4.837 1.991 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 -5.117 -3.376 2.438 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 -4.761 -2.989 3.555 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 -5.826 -2.503 1.668 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 -5.857 -1.602 2.139 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 -5.907 -2.424 0.203 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 -4.932 -1.290 -0.232 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 -3.750 -1.304 0.126 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 -5.436 -0.255 -0.991 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 -6.423 -0.256 -1.214 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 -4.859 1.085 -0.828 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 -4.736 1.830 -2.154 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 -4.390 3.623 -2.044 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 -2.781 3.657 -1.177 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 -2.925 3.656 0.344 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 -1.691 4.251 0.990 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 -1.784 5.307 1.615 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 -0.489 3.602 0.798 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 0.725 4.348 1.059 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 1.691 3.990 0.048 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 1.854 4.856 -1.023 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 2.605 4.385 -2.255 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 3.542 5.453 -2.811 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 4.937 5.954 -1.725 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 5.425 4.330 -1.031 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 6.822 4.352 -0.380 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 6.954 3.075 0.501 0.00 0.00 +0.235 C ATOM 28 N PHE A 3 8.167 2.555 0.855 0.00 0.00 -0.302 N ATOM 29 H PHE A 3 8.006 1.839 1.558 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 3 9.243 2.186 -0.083 0.00 0.00 +0.163 C ATOM 31 C PHE A 3 8.950 0.720 -0.474 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 9.375 -0.252 0.396 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 9.843 -0.005 1.267 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 8.924 -1.651 0.309 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 9.186 -2.271 1.696 0.00 0.00 +0.234 C ATOM 36 N ALA A 5 8.618 -3.442 2.070 0.00 0.00 -0.303 N ATOM 37 H ALA A 5 8.891 -3.723 3.012 0.00 0.00 +0.149 HD ATOM 38 CA ALA A 5 7.432 -4.161 1.573 0.00 0.00 +0.156 C ATOM 39 C ALA A 5 6.914 -4.985 2.781 0.00 0.00 +0.236 C ATOM 40 N PRO A 6 5.699 -5.626 2.699 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 4.642 -5.501 1.668 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 3.837 -4.194 1.900 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 2.484 -4.178 1.645 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 2.116 -3.425 2.215 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 1.922 -4.027 0.283 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 2.319 -2.691 -0.372 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 1.155 -2.225 -1.713 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 -0.083 -1.253 -0.776 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 -0.416 0.048 -1.507 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 0.708 1.059 -1.355 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 0.770 1.839 -0.219 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 1.593 1.113 -2.212 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 2.284 -5.178 -0.675 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 3.455 -5.389 -1.002 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 1.326 -5.997 -1.192 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 1.749 -6.797 -1.650 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 -0.067 -6.180 -0.771 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 -0.073 -7.156 0.428 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 0.950 -7.742 0.793 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 -1.218 -7.423 1.102 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 -1.035 -8.020 1.909 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 -2.523 -6.758 1.098 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 -2.754 -6.218 2.527 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 -2.068 -6.613 3.477 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 4.345 -3.160 2.336 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 3.790 -6.767 1.883 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 4.595 -7.653 2.825 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 5.355 -6.651 3.665 0.00 0.00 +0.109 C ATOM 69 O ALA A 5 7.632 -5.112 3.782 0.00 0.00 -0.274 OA ATOM 70 CB ALA A 5 7.797 -5.099 0.426 0.00 0.00 +0.038 C ATOM 71 O ARG A 4 9.973 -1.727 2.480 0.00 0.00 -0.274 OA ATOM 72 O PHE A 3 8.209 0.458 -1.424 0.00 0.00 -0.274 OA ATOM 73 O UNK A 2 5.972 2.612 1.097 0.00 0.00 -0.274 OA ATOM 74 O UNK A 12 1.357 5.988 -1.021 0.00 0.00 -0.275 OA ATOM 75 C UNK A 7 1.987 2.580 0.040 0.00 0.00 +0.221 C ATOM 76 C UNK A 12 -0.320 2.163 0.679 0.00 0.00 +0.221 C ATOM 77 N LEU A 10 -3.714 -5.294 2.780 0.00 0.00 -0.302 N ATOM 78 H LEU A 10 -3.712 -4.970 3.746 0.00 0.00 +0.150 HD ENDROOT BRANCH 11 79 ATOM 79 C UNK A 12 -5.745 1.740 0.256 0.00 0.00 +0.235 C ATOM 80 N ARG A 13 -6.872 2.391 -0.177 0.00 0.00 -0.302 N ATOM 81 H ARG A 13 -7.000 2.622 -1.157 0.00 0.00 +0.150 HD ATOM 82 O UNK A 12 -5.544 1.522 1.452 0.00 0.00 -0.274 OA BRANCH 80 83 ATOM 83 CA ARG A 13 -7.845 2.970 0.754 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 C ARG A 13 -9.226 2.951 0.061 0.00 0.00 +0.234 C ATOM 85 N TRP A 14 -10.243 3.616 0.706 0.00 0.00 -0.301 N ATOM 86 H TRP A 14 -9.984 4.457 1.211 0.00 0.00 +0.150 HD ATOM 87 O ARG A 13 -9.417 2.283 -0.956 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 CA TRP A 14 -11.608 3.623 0.136 0.00 0.00 +0.186 C BRANCH 88 89 ATOM 89 C TRP A 14 -11.643 4.602 -1.038 0.00 0.00 +0.326 C ATOM 90 O TRP A 14 -10.839 5.504 -1.243 0.00 0.00 -0.249 OA BRANCH 89 91 ATOM 91 OXT TRP A 14 -12.645 4.369 -1.904 0.00 0.00 -0.479 OA ATOM 92 HXT TRP A 14 -12.526 5.021 -2.626 0.00 0.00 +0.295 HD ENDBRANCH 89 91 ENDBRANCH 88 89 BRANCH 88 93 ATOM 93 CB TRP A 14 -12.614 4.030 1.217 0.00 0.00 +0.071 C BRANCH 93 94 ATOM 94 CG TRP A 14 -14.045 3.773 0.860 0.00 0.00 -0.020 A ATOM 95 CD2 TRP A 14 -15.059 4.755 0.609 0.00 0.00 +0.003 A ATOM 96 CE2 TRP A 14 -16.239 4.071 0.317 0.00 0.00 +0.047 A ATOM 97 CZ2 TRP A 14 -17.443 4.724 0.020 0.00 0.00 +0.026 A ATOM 98 CH2 TRP A 14 -17.440 6.121 0.020 0.00 0.00 +0.002 A ATOM 99 CZ3 TRP A 14 -16.278 6.834 0.304 0.00 0.00 +0.001 A ATOM 100 NE1 TRP A 14 -15.955 2.729 0.376 0.00 0.00 -0.360 N ATOM 101 HE1 TRP A 14 -16.625 1.994 0.195 0.00 0.00 +0.165 HD ATOM 102 CE3 TRP A 14 -15.084 6.166 0.599 0.00 0.00 +0.010 A ATOM 103 CD1 TRP A 14 -14.643 2.536 0.716 0.00 0.00 +0.087 A ENDBRANCH 93 94 ENDBRANCH 88 93 ENDBRANCH 85 88 ENDBRANCH 83 84 BRANCH 83 104 ATOM 104 CB ARG A 13 -7.357 4.315 1.304 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 CG ARG A 13 -7.319 5.456 0.281 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 CD ARG A 13 -6.521 6.642 0.835 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 NE ARG A 13 -6.708 7.818 0.004 0.00 0.00 -0.356 N ATOM 108 HE ARG A 13 -6.450 7.657 -0.967 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 CZ ARG A 13 -7.792 8.618 0.052 0.00 0.00 +0.188 C ATOM 110 NH1 ARG A 13 -8.303 9.076 -1.032 0.00 0.00 -0.269 NA ATOM 111 HH1 ARG A 13 -9.118 9.649 -0.814 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 NH2 ARG A 13 -8.252 8.909 1.284 0.00 0.00 -0.370 N ATOM 113 HH21 ARG A 13 -7.489 9.021 1.942 0.00 0.00 +0.159 HD ATOM 114 HH22 ARG A 13 -8.863 9.715 1.316 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 83 104 ENDBRANCH 80 83 ENDBRANCH 11 79 BRANCH 26 115 ATOM 115 N UNK A 2 7.844 4.566 -1.404 0.00 0.00 -0.302 N ATOM 116 H UNK A 2 7.874 3.915 -2.180 0.00 0.00 +0.150 HD ATOM 117 C ARG A 1 8.697 5.620 -1.553 0.00 0.00 +0.230 C ATOM 118 O ARG A 1 9.436 5.623 -2.541 0.00 0.00 -0.274 OA BRANCH 117 119 ATOM 119 CA ARG A 1 8.715 6.750 -0.498 0.00 0.00 +0.138 C BRANCH 119 120 ATOM 120 N ARG A 1 9.216 6.207 0.779 0.00 0.00 -0.320 NA ATOM 121 H1 ARG A 1 10.205 5.978 0.671 0.00 0.00 +0.119 HD ATOM 122 H2 ARG A 1 9.178 6.930 1.495 0.00 0.00 +0.119 HD ENDBRANCH 119 120 BRANCH 119 123 ATOM 123 CB ARG A 1 9.579 7.929 -0.985 0.00 0.00 +0.029 C BRANCH 123 124 ATOM 124 CG ARG A 1 9.482 9.173 -0.091 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 CD ARG A 1 10.264 10.358 -0.661 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 NE ARG A 1 11.687 10.079 -0.658 0.00 0.00 -0.356 N ATOM 127 HE ARG A 1 12.044 9.793 -1.562 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 CZ ARG A 1 12.596 10.595 0.196 0.00 0.00 +0.188 C ATOM 129 NH1 ARG A 1 13.853 10.675 -0.054 0.00 0.00 -0.269 NA ATOM 130 HH1 ARG A 1 14.033 10.297 -0.987 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 NH2 ARG A 1 12.143 11.044 1.378 0.00 0.00 -0.370 N ATOM 132 HH21 ARG A 1 11.519 10.394 1.834 0.00 0.00 +0.159 HD ATOM 133 HH22 ARG A 1 12.938 11.256 1.974 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 119 123 ENDBRANCH 117 119 ENDBRANCH 26 115 BRANCH 30 134 ATOM 134 CB PHE A 3 10.619 2.470 0.533 0.00 0.00 +0.067 C BRANCH 134 135 ATOM 135 CG PHE A 3 11.799 2.258 -0.386 0.00 0.00 -0.045 A ATOM 136 CD2 PHE A 3 12.896 1.506 0.053 0.00 0.00 +0.004 A ATOM 137 CE2 PHE A 3 14.007 1.317 -0.771 0.00 0.00 +0.000 A ATOM 138 CZ PHE A 3 14.042 1.889 -2.039 0.00 0.00 +0.000 A ATOM 139 CE1 PHE A 3 12.970 2.660 -2.479 0.00 0.00 +0.000 A ATOM 140 CD1 PHE A 3 11.858 2.852 -1.657 0.00 0.00 +0.004 A ENDBRANCH 134 135 ENDBRANCH 30 134 BRANCH 34 141 ATOM 141 CB ARG A 4 9.613 -2.391 -0.850 0.00 0.00 +0.033 C BRANCH 141 142 ATOM 142 CG ARG A 4 11.002 -2.982 -0.582 0.00 0.00 +0.023 C BRANCH 142 143 ATOM 143 CD ARG A 4 12.076 -1.948 -0.265 0.00 0.00 +0.115 C BRANCH 143 144 ATOM 144 NE ARG A 4 13.354 -2.631 -0.110 0.00 0.00 -0.356 N ATOM 145 HE ARG A 4 13.686 -2.998 -1.000 0.00 0.00 +0.162 HD BRANCH 144 146 ATOM 146 CZ ARG A 4 14.401 -2.092 0.550 0.00 0.00 +0.188 C ATOM 147 NH1 ARG A 4 15.576 -2.113 0.038 0.00 0.00 -0.269 NA ATOM 148 HH1 ARG A 4 16.228 -1.654 0.674 0.00 0.00 +0.190 HD BRANCH 146 149 ATOM 149 NH2 ARG A 4 14.124 -1.583 1.764 0.00 0.00 -0.370 N ATOM 150 HH21 ARG A 4 14.919 -1.525 2.386 0.00 0.00 +0.159 HD ATOM 151 HH22 ARG A 4 13.352 -2.070 2.211 0.00 0.00 +0.159 HD ENDBRANCH 146 149 ENDBRANCH 144 146 ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 34 141 BRANCH 62 152 ATOM 152 CB GLN A 9 -3.614 -7.717 0.611 0.00 0.00 +0.041 C BRANCH 152 153 ATOM 153 CG GLN A 9 -3.913 -8.906 1.528 0.00 0.00 +0.098 C BRANCH 153 154 ATOM 154 CD GLN A 9 -2.843 -9.968 1.435 0.00 0.00 +0.211 C ATOM 155 OE1 GLN A 9 -2.665 -10.659 0.438 0.00 0.00 -0.276 OA ATOM 156 NE2 GLN A 9 -2.050 -10.083 2.541 0.00 0.00 -0.329 N ATOM 157 HE21 GLN A 9 -1.318 -10.780 2.518 0.00 0.00 +0.145 HD ATOM 158 HE22 GLN A 9 -2.215 -9.586 3.408 0.00 0.00 +0.145 HD ENDBRANCH 153 154 ENDBRANCH 152 153 ENDBRANCH 62 152 BRANCH 57 159 ATOM 159 CB ARG A 8 -0.899 -6.768 -1.917 0.00 0.00 +0.033 C BRANCH 159 160 ATOM 160 CG ARG A 8 -0.789 -6.001 -3.241 0.00 0.00 +0.023 C BRANCH 160 161 ATOM 161 CD ARG A 8 -1.837 -6.438 -4.270 0.00 0.00 +0.115 C BRANCH 161 162 ATOM 162 NE ARG A 8 -1.735 -7.862 -4.543 0.00 0.00 -0.356 N ATOM 163 HE ARG A 8 -1.494 -8.084 -5.501 0.00 0.00 +0.162 HD BRANCH 162 164 ATOM 164 CZ ARG A 8 -2.545 -8.777 -3.959 0.00 0.00 +0.188 C ATOM 165 NH1 ARG A 8 -3.464 -8.517 -3.102 0.00 0.00 -0.269 NA ATOM 166 HH1 ARG A 8 -3.911 -9.394 -2.823 0.00 0.00 +0.190 HD BRANCH 164 167 ATOM 167 NH2 ARG A 8 -2.248 -10.027 -4.366 0.00 0.00 -0.370 N ATOM 168 HH21 ARG A 8 -2.599 -10.759 -3.758 0.00 0.00 +0.159 HD ATOM 169 HH22 ARG A 8 -1.252 -10.153 -4.518 0.00 0.00 +0.159 HD ENDBRANCH 164 167 ENDBRANCH 162 164 ENDBRANCH 161 162 ENDBRANCH 160 161 ENDBRANCH 159 160 ENDBRANCH 57 159 BRANCH 6 170 ATOM 170 CB ARG A 11 -7.367 -2.295 -0.270 0.00 0.00 +0.033 C BRANCH 170 171 ATOM 171 CG ARG A 11 -8.235 -1.334 0.562 0.00 0.00 +0.023 C BRANCH 171 172 ATOM 172 CD ARG A 11 -9.644 -1.194 -0.016 0.00 0.00 +0.115 C BRANCH 172 173 ATOM 173 NE ARG A 11 -9.578 -0.449 -1.267 0.00 0.00 -0.356 N ATOM 174 HE ARG A 11 -9.366 0.538 -1.091 0.00 0.00 +0.162 HD BRANCH 173 175 ATOM 175 CZ ARG A 11 -10.537 -0.542 -2.216 0.00 0.00 +0.188 C ATOM 176 NH1 ARG A 11 -10.972 0.461 -2.891 0.00 0.00 -0.269 NA ATOM 177 HH1 ARG A 11 -10.510 1.312 -2.545 0.00 0.00 +0.190 HD BRANCH 175 178 ATOM 178 NH2 ARG A 11 -10.996 -1.775 -2.483 0.00 0.00 -0.370 N ATOM 179 HH21 ARG A 11 -10.259 -2.461 -2.560 0.00 0.00 +0.159 HD ATOM 180 HH22 ARG A 11 -11.565 -1.754 -3.325 0.00 0.00 +0.159 HD ENDBRANCH 175 178 ENDBRANCH 173 175 ENDBRANCH 172 173 ENDBRANCH 171 172 ENDBRANCH 170 171 ENDBRANCH 6 170 BRANCH 1 181 ATOM 181 CB LEU A 10 -6.079 -5.716 2.387 0.00 0.00 +0.034 C BRANCH 181 183 ATOM 182 CD1 LEU A 10 -7.139 -6.048 0.089 0.00 0.00 +0.007 C ATOM 183 CG LEU A 10 -7.349 -5.586 1.530 0.00 0.00 -0.015 C ATOM 184 CD2 LEU A 10 -8.486 -6.401 2.156 0.00 0.00 +0.007 C ENDBRANCH 181 183 ENDBRANCH 1 181 TORSDOF 48